[ CAS No. 877997-98-3 ] {[proInfo.proName]}

Name: 877997-98-3|Phenyl 2-hydroxy-4,5-dimethoxybenzoate|97%
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SKU: A125523
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2D 3D

Structure of 877997-98-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 877997-98-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 877997-98-3 ]

SDS Specification

Alternatived Products of [ 877997-98-3 ]

Product Details of [ 877997-98-3 ]

CAS No. :	877997-98-3	MDL No. :	MFCD08063359
Formula :	C₁₅H₁₄O₅	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXURAFZSOJQXKD-UHFFFAOYSA-N
M.W :	274.27	Pubchem ID :	53424183
Synonyms :

Calculated chemistry of [ 877997-98-3 ]

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.85
TPSA :	64.99 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0363 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00723 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0143 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Safety of [ 877997-98-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 877997-98-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 877997-98-3 ]
Downstream synthetic route of [ 877997-98-3 ]

[ 877997-98-3 ] Synthesis Path-Upstream 1~8

1
[ 5722-93-0 ]
[ 877997-98-3 ]

Yield	Reaction Conditions	Operation in experiment
60%	With sulfuric acid In methanol; argon; toluene	Example 5 Synthesis of 2-hydroxy-4,5-dimethoxybenzoic acid 4-nitrophenyl ester (3a) In 5.0 g of toluene were mixed 2.2 g of tris (4-nitrophenyl) phosphite, 1.0 g of 2-hydroxy-4,5-dimethoxybenzoic acid, and 11 μl of H₂SO₄ in a stream of argon, followed by heating the reaction liquid to reflux before stirring for 2 hours. The reaction liquid was allowed to stand to cool, to which 5 mL of methanol was then added at 40°C before stirring for 30 minutes, followed by collecting the precipitated crystal by filtration before drying under reduced pressure to provide the title compound (3a) at a yield of 60percent. ¹H-NMR(CDCl₃,δ):3.91(s,3H),3.96(s,3H),6.55(s,1H),7.37(s,1 H),7.42(d,2H,J=9.0Hz),8.35(d,2H,J=9.0Hz),10.26(s,1H)

Reference： [1] Patent: EP1792888, 2007, A1,

2
[ 101-02-0 ]
[ 5722-93-0 ]
[ 877997-98-3 ]

Yield	Reaction Conditions	Operation in experiment
96%	With sulfuric acid In toluene for 2.5 h; Inert atmosphere; Reflux	(1) Toluene (1.5 g) was mixed with P(OPh)₃(2.35 g), 2-hydroxy-4,5-dimethoxybenzoic acid (1.5 g), and H₂SO₄(40.3 μL) under a stream of argon, and the resultant reaction mixture was refluxed with stirring for 2.5 hours. The reaction mixture was cooled, and methanol (5 g) was added, followed by stirring for 30 minutes. Subsequently, water (2.5 g) was added to the mixture, and the mixture was stirred for 30 minutes. The precipitated crystals were filtrated, and then dried under reduced pressure, to thereby produce phenyl 2-hydroxy-4,5-dimethoxybenzoate (2.0 g) at a yield of 96percent.
11.4 g	With sulfuric acid In toluene at 110 - 115℃; Inert atmosphere	250 ml reaction flask is added 2-hydroxy -4,5-dimethoxybenzoate [formula (2)] (11.8g), triphenyl phosphite (20g,), toluene (23 ml), protection of nitrogen, adding sulfuric acid under stirring (0.6 ml), heating to 110-115°C, thermal insulation reaction 3.5-4.5h, sampling detection, the reaction is complete (if not the reaction is complete to continue to heat insulation reaction 0.5h) rear, cooling to 20-30°C, by adding methanol (70 ml), to continue cooling to 15-25°C, thermal crystallization 0.5-1h, filtering, the filter cake methanol 20 ml washing, drying, 40 °C blast drying to constant weight, receiving, shall be 2-hydroxy -4,5-dimethoxy-phenyl ester formate 11.4 g.

Reference： [1] Patent: WO2006/22252, 2006, A1, . Location in patent: Page/Page column 11
[2] Patent: US2013/253222, 2013, A1, . Location in patent: Paragraph 0039
[3] Patent: CN105439977, 2016, A, . Location in patent: Paragraph 0016

3
[ 5722-93-0 ]
[ 108-95-2 ]
[ 877997-98-3 ]

Yield	Reaction Conditions	Operation in experiment
64%	With thionyl chloride In methanol; 5,5-dimethyl-1,3-cyclohexadiene	(1) In 10 g of xylene were suspended 1. 0 g of compound (2a) and 522 mg of phenol, to which 460 μL of SOCl₂ was then added dropwise before heating to reflux for 3 hours, followed by further adding 184 μL of SOCl₂ and additionally heating to reflux for one hour. The reaction solvent was distilled off, followed by adding methanol to the residue before stirring. The precipitated crystal was collected by filtration to provide 880 mg of phenyl 2-hydroxy-4, 5-dimethoxybenzoate (3a) at a yield of 64percent. ¹H-NMR(DMSO-d₆,δ):3.77(s,3H),3.86(s,3H),6.66(s,1H),7.29-7.35(m,3H),7.40(s,1H),7.46-7.50(m,2H),10.29(s,1H)

Reference： [1] Patent: EP1792888, 2007, A1,
[2] Patent: WO2006/22252, 2006, A1, . Location in patent: Page/Page column 10

4
[ 93-07-2 ]
[ 877997-98-3 ]

Reference： [1] Patent: US2013/253222, 2013, A1,
[2] Patent: US2013/253222, 2013, A1,
[3] Patent: US2013/253222, 2013, A1,

5
[ 6286-46-0 ]
[ 877997-98-3 ]

Reference： [1] Patent: US2013/253222, 2013, A1,

6
[ 61203-48-3 ]
[ 877997-98-3 ]

Reference： [1] Patent: CN105439977, 2016, A,

7
[ 118452-04-3 ]
[ 877997-98-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
11.9 g	With triphenylborane In toluene at 100 - 105℃; Inert atmosphere	250 ml reaction flask is added 2-hydroxy -4,5-dimethoxy-phenyl ester formate [formula (3)] (10.4g), AK01 (7.2g, , triphenyl borate (12.5g), toluene (50 ml), protection of nitrogen, the temperature rising to 100-105°C, thermal insulation reaction 3.5-4h, a sampling detection, the reaction is complete (if not the reaction is complete to continue to heat insulation reaction 0.5h) rear, cooling to 40-50°C, by adding methanol (100 ml), to continue cooling to 15-25°C, thermal crystallization 0.5-1h, filtering, the filter cake methanol 20 ml washing, drying, 40 °C blast drying to constant weight, receiving, shall be 2 - [(2-hydroxy -4,5-dimethoxy-benzoyl) amino] - 1,3-thiazole-4-carboxylic acid methyl ester 11.9 g.

Reference： [1] Patent: US2013/253222, 2013, A1, . Location in patent: Paragraph 0040; 0041
[2] Patent: CN105439977, 2016, A, . Location in patent: Paragraph 0018

8
[ 877997-98-3 ]
[ 877997-99-4 ]

Reference： [1] Patent: EP1792888, 2007, A1,

[ 877997-98-3 ] Synthesis Path-Downstream 1~5

1
[ 877997-98-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
55%	In methanol; 5,5-dimethyl-1,3-cyclohexadiene; argon;	Comparative Example 3 In 250 mg of xylene were suspended 250 mg of phenyl 2-hydroxy-4,5-dimethoxybenzoate (3a) and 144 mg of methyl 2-amino-1,3-thiazole-4-carboxylate(4a) in astream of argon, which was then heated to reflux (at 140C) for 7 hours. The reaction was not completed. After cooling, methanol was added, followed by stirring for one hour. The precipitated crystal was collected by filtration and dried under reduced pressure at 60C to provide 170 mg of the same compound (5a) as that of Example 4 at a yield of 55%.

Reference： [1]Patent: EP1792888,2007,A1

2
[ 118452-04-3 ]
[ 877997-98-3 ]
[ 877997-99-4 ]

Yield	Reaction Conditions	Operation in experiment
	With triphenylborane; In toluene; at 100℃; for 3.0h;Inert atmosphere;	(2) Phenyl 2-hydroxy-4,5-dimethoxybenzoate (5.0 g), methyl 2-amino-1,3-thiazole-4-carboxylate (3.75 g), and (PhO)3B (5.49 g) were suspended in toluene (25 g) under a stream of argon, and the resultant suspension was stirred under heating at 100 C. for three hours. Methanol (25 g) was added dropwise to the reaction mixture at 70 C., and then the resultant mixture was refluxed for one hour. The mixture was cooled, and stirred at 30 C. or lower for one hour. Thereafter, the precipitated crystals were filtrated, and then dried at 60 C. under reduced pressure, to thereby produce 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester monomethanol solvate (6.49 g) at a yield of 96%. The 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester monomethanol solvate was found to have a purity of 99.78% as determined through HPLC (i.e., very high purity). [0041] 1H-NMR(DMSO-d6, delta): 3.19(s,3H), 3.79(s,3H), 3.83(s,3H), 3.84(s,3H), 4.05-4.15(bs,1H), 6.61(s,1H), 7.63(s,1H), 8.13(s,1H), 11.77(s,1H), 12.40(s,1H). [0042] Furthermore, drying was carried out at 100 C. under reduced pressure, to thereby produce 2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid methyl ester. [0043] 1H-NMR(DMSO-d6, delta): 3.79(s,3H), 3.83(s,3H), 3.84(s,3H), 6.61(s,1H), 7.63(s,1H), 8.13(s,1H), 11.77(s,1H), 12.40(s,1H).
11.9 g	With triphenylborane; In toluene; at 100 - 105℃;Inert atmosphere;	250 ml reaction flask is added 2-hydroxy -4,5-dimethoxy-phenyl ester formate [formula (3)] (10.4g), AK01 (7.2g, , triphenyl borate (12.5g), toluene (50 ml), protection of nitrogen, the temperature rising to 100-105C, thermal insulation reaction 3.5-4h, a sampling detection, the reaction is complete (if not the reaction is complete to continue to heat insulation reaction 0.5h) rear, cooling to 40-50C, by adding methanol (100 ml), to continue cooling to 15-25C, thermal crystallization 0.5-1h, filtering, the filter cake methanol 20 ml washing, drying, 40 C blast drying to constant weight, receiving, shall be 2 - [(2-hydroxy -4,5-dimethoxy-benzoyl) amino] - 1,3-thiazole-4-carboxylic acid methyl ester 11.9 g.

Reference： [1]Patent: US2013/253222,2013,A1 .Location in patent: Paragraph 0040; 0041
[2]Patent: CN105439977,2016,A .Location in patent: Paragraph 0018

3
[ 877997-98-3 ]
[ 185104-11-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triphenylborane / toluene / 100 - 105 °C / Inert atmosphere 2: 4.5 h / 90 - 100 °C / Inert atmosphere; Industrial scale 3: hydrogenchloride / water; methanol / 0.5 h / 15 - 25 °C / pH < 1

Reference： [1]Current Patent Assignee: GUANGZHOU REGENEX CORPORATION CO LTD - CN105439977, 2016, A

4
[ 877997-98-3 ]
[ 185106-16-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triphenylborane / toluene / 100 - 105 °C / Inert atmosphere 2: 4.5 h / 90 - 100 °C / Inert atmosphere; Industrial scale

Reference： [1]Current Patent Assignee: GUANGZHOU REGENEX CORPORATION CO LTD - CN105439977, 2016, A

5
[ 61203-48-3 ]
[ 877997-98-3 ]

Reference： [1]Patent: CN105439977,2016,A

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H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 877997-98-3 ] {[proInfo.proName]}

Quality Control of [ 877997-98-3 ]

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Druglikeness

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[ 877997-98-3 ] Synthesis Path-Upstream 1~8

[ 877997-98-3 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 877997-98-3 ]

Aryls

Ethers

Esters

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[ 877997-98-3 ]